but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one

C30H37N3O7 — CID 70152371

IUPACbut-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3=O)c2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H33N3O3.C4H4O4/c1-20(2)32-24-11-4-3-10-23(24)28-16-14-27(15-17-28)19-21-8-7-9-22(18-21)26(31)29-13-6-5-12-25(29)30;5-3(6)1-2-4(7)8/h3-4,7-11,18,20H,5-6,12-17,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyIREOPBXNOIAGQV-UHFFFAOYSA-N
MW551.64 g/mol
LogP3.66
Rot. Bonds8

About but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one

but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one (PubChem CID 70152371) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one
PubChem CID70152371
Molecular FormulaC30H37N3O7
Molecular Weight551.64 g/mol
Exact Mass551.26
IUPAC Namebut-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3=O)c2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H33N3O3.C4H4O4/c1-20(2)32-24-11-4-3-10-23(24)28-16-14-27(15-17-28)19-21-8-7-9-22(18-21)26(31)29-13-6-5-12-25(29)30;5-3(6)1-2-4(7)8/h3-4,7-11,18,20H,5-6,12-17,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyIREOPBXNOIAGQV-UHFFFAOYSA-N
XLogP3.66
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione
CID 160762853
1-[3-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one
CID 71368578
(5-fluoro-2,3-dihydroindol-1-yl)-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
CID 58692272
1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione
CID 10622766
2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide
CID 91207748
N-[4-[[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-5-yl]sulfamoyl]phenyl]acetamide
CID 143281086
[5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
CID 58692253
1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one
CID 10836245
1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9034189
(3-methylphenyl)-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077620
N-butan-2-yl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42850796
2-(2-oxopiperidin-1-yl)-N-[2-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethyl]acetamide;hydroiodide
CID 10119252

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one?
The IUPAC name of but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one (CID 70152371) is but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one.
What is the SMILES notation for but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one?
The canonical SMILES for but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one is CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3=O)c2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one?
The InChIKey is IREOPBXNOIAGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3.C4H4O4/c1-20(2)32-24-11-4-3-10-23(24)28-16-14-27(15-17-28)19-21-8-7-9-22(18-21)26(31)29-13-6-5-12-25(29)30;5-3(6)1-2-4(7)8/h3-4,7-11,18,20H,5-6,12-17,19H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one?
but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one has a molecular weight of 551.64 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one is sourced from PubChem (CID 70152371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).